No abstract

Arsenene, a single-layer arsenic nanosheet with a honeycomb structure, has recently attracted increasing attention due to its numerous exceptional properties.

No abstract

No abstract

The closo-dodecaborates M2B12H12 (M = Li, Na, K) are studied using first-principles DFT calculations, where this emerging category of BnHn materials is considered as a new class of candidate electrolytes for solid-state batteries.

No abstract

No abstract

Magnetic and optical properties of (Mn, Fe)-doped SiC nanosheet (NS) are investigated using first principle calculations based on Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The Generalized Gradient Approximation (GGA) shows that doping SiC NS by Mn has a half-metal ferromagnetic behavior when one Si atom is replaced by Mn or Fe. We also study the effect of (Mn, Fe) doping on optical properties of SiC NS such as absorption coefficient and optical reflectivity as function of energy. We found that doping SiC NS increases the absorption coefficient, the optical conductivity and the reflectivity in the visible region.